Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 11:54: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file C_3.98148.UPF: wavefunction(s) 3d renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 91 30 1161 1161 205 Max 92 92 31 1162 1162 206 Sum 367 367 121 4645 4645 821 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 7.96 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-20 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 3.98 12.01078 C ( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 0 1 -1 ) ( 1 0 -1 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( -1 0 1 ) ( -1 1 0 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 1 0 -1 ) ( 0 1 -1 ) ( 0 0 -1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 -1 0 ) ( 0 -1 1 ) ( 1 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 -1 1 ) ( 1 -1 0 ) ( 0 -1 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 1 0 ) ( -1 0 1 ) ( -1 0 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( -0.2500000 0.7500000 -0.2500000 ) number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926 k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444 k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.5925926 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 4) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.8888889 Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 148, 4) NL pseudopotentials 0.02 Mb ( 148, 8) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1162) G-vector shells 0.00 Mb ( 90) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 148, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 7.96289, renormalised to 7.96296 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -22.58491157 Ry Harris-Foulkes estimate = -22.66313668 Ry estimated scf accuracy < 0.15003337 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -22.59734767 Ry Harris-Foulkes estimate = -22.59809886 Ry estimated scf accuracy < 0.00254798 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 1.8 total cpu time spent up to now is 0.1 secs total energy = -22.59772780 Ry Harris-Foulkes estimate = -22.59774375 Ry estimated scf accuracy < 0.00008296 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -22.59774884 Ry Harris-Foulkes estimate = -22.59775033 Ry estimated scf accuracy < 0.00000263 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -22.59774976 Ry Harris-Foulkes estimate = -22.59774979 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-12, avg # of iterations = 3.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 6.7E-12 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.5 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 4.5E-12 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 1.9E-15 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 4.9E-16 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 8.8E-16 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 6.9E-17 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 7.0E-18 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 6.1E-18 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 7.3E-20 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 1.7E-19 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev): -7.9568 13.8908 13.8908 13.8908 occupation numbers 1.0000 0.8333 0.8333 0.8333 k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev): -3.7884 6.8173 8.3652 8.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 the Fermi energy is 14.0096 ev ! total energy = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry estimated scf accuracy < 5.0E-21 Ry The total energy is the sum of the following terms: one-electron contribution = 8.34032621 Ry hartree contribution = 1.88128058 Ry xc contribution = -7.10788776 Ry ewald contribution = -25.71114825 Ry smearing contrib. (-TS) = -0.00032056 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 46.69 0.00031740 -0.00000000 0.00000000 46.69 -0.00 0.00 -0.00000000 0.00031740 0.00000000 -0.00 46.69 0.00 0.00000000 -0.00000000 0.00031740 0.00 -0.00 46.69 kinetic stress (kbar) 22310.88 0.00 -0.00 0.00 22310.88 -0.00 -0.00 -0.00 22310.88 local stress (kbar) -769.87 0.00 -0.00 0.00 -769.87 -0.00 -0.00 -0.00 -769.87 nonloc. stress (kbar) -1157.43 0.00 -0.00 -0.00 -1157.43 0.00 -0.00 0.00 -1157.43 hartree stress (kbar) 1259.03 -0.00 -0.00 -0.00 1259.03 -0.00 -0.00 -0.00 1259.03 exc-cor stress (kbar) -4389.01 0.00 0.00 0.00 -4389.01 0.00 0.00 0.00 -4389.01 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) -17206.91 0.00 -0.00 0.00 -17206.91 -0.00 -0.00 -0.00 -17206.91 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file diam.save init_run : 0.04s CPU 0.04s WALL ( 1 calls) electrons : 0.18s CPU 0.18s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.12s CPU 0.12s WALL ( 17 calls) sum_band : 0.04s CPU 0.04s WALL ( 17 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 18 calls) v_h : 0.00s CPU 0.00s WALL ( 18 calls) v_xc : 0.01s CPU 0.01s WALL ( 18 calls) mix_rho : 0.01s CPU 0.01s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 148 calls) cegterg : 0.12s CPU 0.12s WALL ( 68 calls) Called by sum_band: Called by *egterg: h_psi : 0.11s CPU 0.12s WALL ( 183 calls) g_psi : 0.00s CPU 0.00s WALL ( 111 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 179 calls) cegterg:over : 0.00s CPU 0.00s WALL ( 111 calls) cegterg:upda : 0.00s CPU 0.00s WALL ( 111 calls) cegterg:last : 0.00s CPU 0.00s WALL ( 68 calls) Called by h_psi: h_psi:vloc : 0.11s CPU 0.11s WALL ( 183 calls) h_psi:vnl : 0.00s CPU 0.01s WALL ( 183 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 183 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 203 calls) fft : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 0.13s CPU 0.13s WALL ( 1718 calls) Parallel routines fft_scatter : 0.07s CPU 0.07s WALL ( 1794 calls) PWSCF : 0.28s CPU 0.28s WALL This run was terminated on: 11:54: 7 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=